N-benzyl-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase ID: 212532
• Molecular Formular: C28H24N4O3
• Molecular Mass: 464.51516
• Monoisotopic Mass: 464.18484065
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCc2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1)NCc1ccccc1
• InChI: InChI=1S/C28H24N4O3/c1-17-25-21(19-11-5-7-13-22(19)30-25)15-24-27(34)32(28(35)31(17)24)23-14-8-6-12-20(23)26(33)29-16-18-9-3-2-4-10-18/h2-14,17,24,30H,15-16H2,1H3,(H,29,33)/t17?,24-/m0/s1
• InChIKey: PAWWHUDHBQNLSL-UCSBTNPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC Traditional name: N-benzyl-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

Database IDs

• PubChem SID: 164268442
• PubChem CID: 16404516

CALCULATED PROPERTIES

• Acid pKa: 12.91621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8655355
• LogD (pH = 7.4): 3.8655343
• Log P: 3.8655357
• Molar Refractivity: 132.2551 cm^3
• Polarizability: 51.377953 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds